methyl 3-amino-6-[3-[4-[(3-amino-4-pyridinyl)oxy]cyclohexyl]oxyphenyl]pyrazine-2-carboxylate

C23H25N5O4 — CID 155689452

IUPACmethyl 3-amino-6-[3-[4-[(3-amino-4-pyridinyl)oxy]cyclohexyl]oxyphenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cccc(OC3CCC(Oc4ccncc4N)CC3)c2)cnc1N
InChIInChI=1S/C23H25N5O4/c1-30-23(29)21-22(25)27-13-19(28-21)14-3-2-4-17(11-14)31-15-5-7-16(8-6-15)32-20-9-10-26-12-18(20)24/h2-4,9-13,15-16H,5-8,24H2,1H3,(H2,25,27)
InChIKeyNCFJEDZMINQPIB-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.26
Rot. Bonds6

About methyl 3-amino-6-[3-[4-[(3-amino-4-pyridinyl)oxy]cyclohexyl]oxyphenyl]pyrazine-2-carboxylate

methyl 3-amino-6-[3-[4-[(3-amino-4-pyridinyl)oxy]cyclohexyl]oxyphenyl]pyrazine-2-carboxylate (PubChem CID 155689452) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is methyl 3-amino-6-[3-[4-[(3-amino-4-pyridinyl)oxy]cyclohexyl]oxyphenyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-[3-[4-[(3-amino-4-pyridinyl)oxy]cyclohexyl]oxyphenyl]pyrazine-2-carboxylate
PubChem CID155689452
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Namemethyl 3-amino-6-[3-[4-[(3-amino-4-pyridinyl)oxy]cyclohexyl]oxyphenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cccc(OC3CCC(Oc4ccncc4N)CC3)c2)cnc1N
InChIInChI=1S/C23H25N5O4/c1-30-23(29)21-22(25)27-13-19(28-21)14-3-2-4-17(11-14)31-15-5-7-16(8-6-15)32-20-9-10-26-12-18(20)24/h2-4,9-13,15-16H,5-8,24H2,1H3,(H2,25,27)
InChIKeyNCFJEDZMINQPIB-UHFFFAOYSA-N
XLogP3.26
TPSA135.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-[3-[4-[(3-amino-4-pyridinyl)oxy]cyclohexyl]oxyphenyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-[3-[4-[(3-amino-4-pyridinyl)oxy]cyclohexyl]oxyphenyl]pyrazine-2-carboxylate (CID 155689452) is methyl 3-amino-6-[3-[4-[(3-amino-4-pyridinyl)oxy]cyclohexyl]oxyphenyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-[3-[4-[(3-amino-4-pyridinyl)oxy]cyclohexyl]oxyphenyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-[3-[4-[(3-amino-4-pyridinyl)oxy]cyclohexyl]oxyphenyl]pyrazine-2-carboxylate is COC(=O)c1nc(-c2cccc(OC3CCC(Oc4ccncc4N)CC3)c2)cnc1N.
What is the InChIKey of methyl 3-amino-6-[3-[4-[(3-amino-4-pyridinyl)oxy]cyclohexyl]oxyphenyl]pyrazine-2-carboxylate?
The InChIKey is NCFJEDZMINQPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-30-23(29)21-22(25)27-13-19(28-21)14-3-2-4-17(11-14)31-15-5-7-16(8-6-15)32-20-9-10-26-12-18(20)24/h2-4,9-13,15-16H,5-8,24H2,1H3,(H2,25,27).
What are the key properties of methyl 3-amino-6-[3-[4-[(3-amino-4-pyridinyl)oxy]cyclohexyl]oxyphenyl]pyrazine-2-carboxylate?
methyl 3-amino-6-[3-[4-[(3-amino-4-pyridinyl)oxy]cyclohexyl]oxyphenyl]pyrazine-2-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-[3-[4-[(3-amino-4-pyridinyl)oxy]cyclohexyl]oxyphenyl]pyrazine-2-carboxylate is sourced from PubChem (CID 155689452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).